(3z)-3-propylidene-2-benzofuran-1-one (CED0140514)

Record Information

Version

1.0

Creation Date

2026-08-18 07:45:54 UTC

Update Date

2026-08-18 07:45:54 UTC

SynCED ID

CED0140514

Secondary Accession Numbers

CHEM153991

Identification

Common Name

(3z)-3-propylidene-2-benzofuran-1-one

Class

Small Molecule

Description

(3z)-3-propylidene-2-benzofuran-1-one is an organoheterocyclic compound with the chemical formula C11H10O2 and an average molecular weight of 174.20 g/mol. (3z)-3-propylidene-2-benzofuran-1-one belongs to the isobenzofuranones, a subclass of isocoumarans within the organic compounds. This substance has been identified in or released from five recorded sources associated with household cleaning and consumer products. These sources include non electric simulated smoking devices, other smoking requisites, pipe accessories, tobacco product cases, and tobacco product moisture control.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀O₂

Average Molecular Mass

174.200 g/mol

Monoisotopic Mass

174.068 g/mol

CAS Registry Number

94704-89-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-

InChI Key

NGSZDVVHIGAMOJ-YHYXMXQVSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1676.0 Log mg/kg [940:3000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000562	Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.	Household cleaning & consumer products	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000567	Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.	Household cleaning & consumer products	Not Available
CEDs000568	Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.	Household cleaning & consumer products	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	Not Available
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.3 Statistical Significance 0.0018 Supporting Reference Compounds 50 E-value 14.0907
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.31 Statistical Significance 0.0385 Supporting Reference Compounds 241 E-value 299.953
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.3 Statistical Significance 0.008 Supporting Reference Compounds 108 E-value 62.2794
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.31 Statistical Significance 0.007 Supporting Reference Compounds 55 E-value 54.6502
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.333 Statistical Significance 0.0364 Supporting Reference Compounds 215 E-value 283.371
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.31 Statistical Significance 0.0028 Supporting Reference Compounds 45 E-value 22.187
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.3 Statistical Significance 0.0897 Supporting Reference Compounds 315 E-value 698.463
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.31 Statistical Significance 0.0588 Supporting Reference Compounds 296 E-value 457.909
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.31 Statistical Significance 0.0032 Supporting Reference Compounds 60 E-value 24.7561
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.31 Statistical Significance 0.0778 Supporting Reference Compounds 234 E-value 605.823
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.31 Statistical Significance 0.0119 Supporting Reference Compounds 112 E-value 92.7184
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.311 Statistical Significance 0.1312 Supporting Reference Compounds 406 E-value 1021.54
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.31 Statistical Significance 0.0104 Supporting Reference Compounds 80 E-value 81.041
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.31 Statistical Significance 0.1181 Supporting Reference Compounds 425 E-value 919.166
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.31 Statistical Significance 1.00e-03 Supporting Reference Compounds 8 E-value 7.78492
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.278 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 25 E-value 14.7135
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.262 Low confidence Statistical Significance 0.3173 Supporting Reference Compounds 764 E-value 2470.54
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.256 Low confidence Statistical Significance 0.1941 Supporting Reference Compounds 507 E-value 1510.74
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.256 Low confidence Statistical Significance 0.0293 Supporting Reference Compounds 104 E-value 227.865
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.256 Low confidence Statistical Significance 0.0357 Supporting Reference Compounds 93 E-value 278.077
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.256 Low confidence Statistical Significance 0.076 Supporting Reference Compounds 118 E-value 592.043
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.279 Low confidence Statistical Significance 0.1007 Supporting Reference Compounds 226 E-value 783.786
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.279 Low confidence Statistical Significance 0.1007 Supporting Reference Compounds 227 E-value 784.331